3-(but-2-yn-1-yl)-5-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase ID: 698823
• Molecular Formular: C27H33N3O2S
• Molecular Mass: 463.63482
• Monoisotopic Mass: 463.22934831
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(ccs2)C)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C27H33N3O2S/c1-3-4-16-30-25(31)27(28-26(30)32,15-8-11-22-9-6-5-7-10-22)23-12-17-29(18-13-23)20-24-21(2)14-19-33-24/h5-7,9-10,14,19,23H,8,11-13,15-18,20H2,1-2H3,(H,28,32)
• InChIKey: DDZILDRBQSWCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-yn-1-yl)-5-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(but-2-yn-1-yl)-5-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• Synonyms: 3-(2-butyn-1-yl)-5-{1-[(3-methyl-2-thienyl)methyl]-4-piperidinyl}-5-(3-phenylpropyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.664029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4395506
• LogD (pH = 7.4): 4.0072637
• Log P: 5.6663375
• Molar Refractivity: 134.1162 cm^3
• Polarizability: 51.10671 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.61
• LOG S: -6.0
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9